Postdoc | AI-Driven Molecular Dynamics & ML Potentials

ICIQers; Tarragona; On-site; EUR 36,000 - 48,000; Full time

Benefits offered by this job

Full-time contract 3 years

Flexible 37.5-hour week

Free parking

Continuous training plan

Job summary

ICIQ, the Institute of Chemical Research of Catalonia, is seeking a Postdoctoral Researcher to join Prof. Núria López’s group to develop hierarchical DT technologies for waste-to-value digital twins and related simulations.

The role emphasizes ML potentials, computational modelling, and high-level quantum-chemical methods within an international lab. The appointment is full-time for 3 years, with incorporation planned for November 2026.

Qualifications

• Ph. D. in Chemistry or Physics.
• Proven background in Computational Modelling, Molecular Dynamics, Python, Monte Carlo, QM, DFT and ab initio techniques.
• Fluent in English (C1 level minimum).

Responsibilities

• Developing new software for the fine-tuning of Machine Learning Interatomic Potentials (MLPIs) and writing code.
• Running the corresponding simulations and analyzing their results.
• Writing documentation, reports and articles and present results at scientific events.

Skills

Computational Modelling

Molecular Dynamics

Python

Monte Carlo

QM

DFT

ab initio techniques

Fluent English

Education

Ph.D. in Chemistry or Physics

Job description

ICIQ, the Institute of Chemical Research of Catalonia, is seeking a Postdoctoral Researcher to join Prof. Núria López’s group to develop hierarchical DT technologies for waste-to-value digital twins and related simulations.

The role emphasizes ML potentials, computational modelling, and high-level quantum-chemical methods within an international lab. The appointment is full-time for 3 years, with incorporation planned for November 2026.